# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_d
_database_code_depnum_ccdc_archive 'CCDC 1972129'
loop_
_audit_author_name
_audit_author_address
'Jiaomin Wang'
;Northwest University
China
;
_audit_update_record             
;
2020-11-02 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;
_audit_creation_date             2020-01-10
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H19 Eu O10, H O'
_chemical_formula_sum            'C23 H20 Eu O11'
_chemical_formula_weight         624.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.1282(12)
_cell_length_b                   8.4944(6)
_cell_length_c                   16.6337(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.159(2)
_cell_angle_gamma                90
_cell_volume                     2199.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.5
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.916
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'whiteish colourless'
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            61169
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.532
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3483
_reflns_number_total             4094
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         3.812
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4094
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0759
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O11(H11)
2.b Rotating group:
 O9(H9A,H9B), O10(H10A,H10B)
2.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C15(H15A,H15B)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C12(H12), C14(H14), C17(H17),
 C18(H18), C19(H19), C21(H21)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu01 Eu 0.49992(2) -0.41365(2) 0.65142(2) 0.02077(8) Uani 1 1 d . . . . .
O1 O 0.59622(18) 0.7025(3) 1.19568(19) 0.0476(7) Uani 1 1 d . . . . .
C1 C 0.6286(3) 0.5783(4) 1.2292(2) 0.0286(8) Uani 1 1 d . . . . .
O2 O 0.59288(18) 0.4832(4) 1.26649(18) 0.0493(8) Uani 1 1 d . . . . .
C2 C 0.7188(2) 0.5391(4) 1.2250(2) 0.0251(8) Uani 1 1 d . . . . .
O3 O 0.92412(15) 0.1303(3) 1.23180(14) 0.0301(6) Uani 1 1 d . . . . .
C3 C 0.7647(2) 0.6472(5) 1.1898(2) 0.0327(8) Uani 1 1 d . . . . .
H3 H 0.7400 0.7425 1.1688 0.039 Uiso 1 1 calc R . . . .
O4 O 0.92627(15) -0.1389(3) 0.98880(15) 0.0326(6) Uani 1 1 d . . . . .
C4 C 0.8469(3) 0.6106(5) 1.1866(2) 0.0383(10) Uani 1 1 d . . . . .
H4 H 0.8777 0.6827 1.1638 0.046 Uiso 1 1 calc R . . . .
O5 O 0.60660(15) 0.0128(3) 1.09204(14) 0.0323(6) Uani 1 1 d . . . . .
C5 C 0.8845(2) 0.4689(5) 1.2166(2) 0.0307(8) Uani 1 1 d . . . . .
H5 H 0.9398 0.4458 1.2131 0.037 Uiso 1 1 calc R . . . .
O6 O 0.60827(15) -0.0153(3) 0.96029(13) 0.0323(6) Uani 1 1 d . . . . .
C6 C 0.8398(2) 0.3603(4) 1.25228(19) 0.0236(7) Uani 1 1 d . . . . .
O7 O 0.59499(18) -0.4812(4) 0.77933(16) 0.0494(8) Uani 1 1 d . . . . .
C7 C 0.7569(2) 0.3978(4) 1.2566(2) 0.0242(8) Uani 1 1 d . . . . .
H7 H 0.7268 0.3272 1.2811 0.029 Uiso 1 1 calc R . . . .
O8 O 0.59443(17) -0.7033(3) 0.84853(18) 0.0464(7) Uani 1 1 d . . . . .
C8 C 0.8816(2) 0.2083(4) 1.28651(19) 0.0271(8) Uani 1 1 d . . . . .
H8A H 0.9232 0.2291 1.3392 0.033 Uiso 1 1 calc R . . . .
H8B H 0.8382 0.1385 1.2974 0.033 Uiso 1 1 calc R . . . .
O9 O 0.4958(2) -0.2398(3) 0.52844(15) 0.0579(9) Uani 1 1 d . . . . .
H9A H 0.4893 -0.2956 0.4835 0.087 Uiso 1 1 d GR . . . .
H9B H 0.5454 -0.1954 0.5343 0.087 Uiso 1 1 d GR . . . .
C9 C 0.8741(2) 0.0643(4) 1.1603(2) 0.0236(8) Uani 1 1 d . . . . .
O10 O 0.50044(16) -0.7191(3) 0.64886(13) 0.0346(7) Uani 1 1 d . . . . .
H10A H 0.4549 -0.7557 0.6621 0.052 Uiso 1 1 d GR . . . .
H10B H 0.5432 -0.7566 0.6882 0.052 Uiso 1 1 d GR . . . .
C10 C 0.7848(2) 0.0623(4) 1.1379(2) 0.0220(7) Uani 1 1 d . . . . .
H10 H 0.7543 0.1036 1.1734 0.026 Uiso 1 1 calc R . . . .
C11 C 0.7417(2) -0.0026(4) 1.06144(19) 0.0216(7) Uani 1 1 d . . . . .
C12 C 0.7860(2) -0.0680(4) 1.0085(2) 0.0233(8) Uani 1 1 d . . . . .
H12 H 0.7565 -0.1089 0.9571 0.028 Uiso 1 1 calc R . . . .
C13 C 0.8750(2) -0.0714(4) 1.0336(2) 0.0247(8) Uani 1 1 d . . . . .
C14 C 0.9193(2) -0.0034(4) 1.10864(19) 0.0245(7) Uani 1 1 d . . . . .
H14 H 0.9791 -0.0033 1.1242 0.029 Uiso 1 1 calc R . . . .
C15 C 0.8839(2) -0.2166(4) 0.9117(2) 0.0306(8) Uani 1 1 d . . . . .
H15A H 0.9260 -0.2398 0.8811 0.037 Uiso 1 1 calc R . . . .
H15B H 0.8418 -0.1453 0.8780 0.037 Uiso 1 1 calc R . . . .
C16 C 0.8397(2) -0.3665(4) 0.9243(2) 0.0257(8) Uani 1 1 d . . . . .
C17 C 0.8815(2) -0.4750(5) 0.9851(2) 0.0347(9) Uani 1 1 d . . . . .
H17 H 0.9360 -0.4523 1.0186 0.042 Uiso 1 1 calc R . . . .
C18 C 0.8424(3) -0.6147(5) 0.9955(2) 0.0417(11) Uani 1 1 d . . . . .
H18 H 0.8707 -0.6858 1.0359 0.050 Uiso 1 1 calc R . . . .
C19 C 0.7609(2) -0.6506(5) 0.9462(2) 0.0340(9) Uani 1 1 d . . . . .
H19 H 0.7354 -0.7462 0.9527 0.041 Uiso 1 1 calc R . . . .
C20 C 0.7178(2) -0.5430(4) 0.8871(2) 0.0251(8) Uani 1 1 d . . . . .
C21 C 0.7582(2) -0.4027(4) 0.8758(2) 0.0240(8) Uani 1 1 d . . . . .
H21 H 0.7299 -0.3322 0.8349 0.029 Uiso 1 1 calc R . . . .
C22 C 0.6291(3) -0.5797(4) 0.8344(2) 0.0287(9) Uani 1 1 d . . . . .
C23 C 0.6455(2) -0.0012(4) 1.03629(19) 0.0237(7) Uani 1 1 d . . . . .
O11 O 0.6145(3) -0.0105(8) 0.5243(4) 0.157(3) Uani 1 1 d . . . . .
H11 H 0.5983 0.0419 0.5610 0.235 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu01 O1 2.361(3) 4_565 ?
Eu01 O2 2.350(3) 3_657 ?
Eu01 O5 2.352(2) 4 ?
Eu01 O6 2.355(2) 2_646 ?
Eu01 O7 2.346(2) . ?
Eu01 O8 2.347(3) 2_656 ?
Eu01 O9 2.510(2) . ?
Eu01 O10 2.595(3) . ?
O1 Eu01 2.361(3) 4_566 ?
O1 C1 1.243(4) . ?
C1 O2 1.247(5) . ?
C1 C2 1.511(5) . ?
O2 Eu01 2.350(3) 3_657 ?
C2 C3 1.401(5) . ?
C2 C7 1.388(5) . ?
O3 C8 1.437(4) . ?
O3 C9 1.371(4) . ?
C3 C4 1.375(6) . ?
O4 C13 1.375(4) . ?
O4 C15 1.446(4) . ?
C4 C5 1.381(5) . ?
O5 Eu01 2.352(2) 4_556 ?
O5 C23 1.254(4) . ?
C5 C6 1.395(5) . ?
O6 Eu01 2.355(2) 2_656 ?
O6 C23 1.255(4) . ?
C6 C7 1.394(5) . ?
C6 C8 1.498(5) . ?
O7 C22 1.256(4) . ?
O8 Eu01 2.347(3) 2_646 ?
O8 C22 1.240(4) . ?
C9 C10 1.391(5) . ?
C9 C14 1.388(5) . ?
C10 C11 1.393(4) . ?
C11 C12 1.387(5) . ?
C11 C23 1.498(4) . ?
C12 C13 1.386(5) . ?
C13 C14 1.392(5) . ?
C15 C16 1.501(5) . ?
C16 C17 1.403(5) . ?
C16 C21 1.385(5) . ?
C17 C18 1.376(6) . ?
C18 C19 1.388(5) . ?
C19 C20 1.388(5) . ?
C20 C21 1.394(5) . ?
C20 C22 1.503(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu01 O9 71.47(10) 4_565 . ?
O1 Eu01 O10 139.47(9) 4_565 . ?
O2 Eu01 O1 118.47(12) 3_657 4_565 ?
O2 Eu01 O5 143.20(11) 3_657 4 ?
O2 Eu01 O6 85.02(10) 3_657 2_646 ?
O2 Eu01 O9 137.42(11) 3_657 . ?
O2 Eu01 O10 76.32(10) 3_657 . ?
O5 Eu01 O1 84.79(10) 4 4_565 ?
O5 Eu01 O6 90.56(8) 4 2_646 ?
O5 Eu01 O9 74.64(10) 4 . ?
O5 Eu01 O10 68.24(9) 4 . ?
O6 Eu01 O1 144.68(10) 2_646 4_565 ?
O6 Eu01 O9 73.53(10) 2_646 . ?
O6 Eu01 O10 67.99(9) 2_646 . ?
O7 Eu01 O1 71.48(10) . 4_565 ?
O7 Eu01 O2 77.05(10) . 3_657 ?
O7 Eu01 O5 85.22(10) . 4 ?
O7 Eu01 O6 143.08(11) . 2_646 ?
O7 Eu01 O8 117.14(12) . 2_656 ?
O7 Eu01 O9 139.04(11) . . ?
O7 Eu01 O10 76.46(9) . . ?
O8 Eu01 O1 78.19(10) 2_656 4_565 ?
O8 Eu01 O2 71.31(11) 2_656 3_657 ?
O8 Eu01 O5 144.91(10) 2_656 4 ?
O8 Eu01 O6 86.15(9) 2_656 2_646 ?
O8 Eu01 O9 70.93(10) 2_656 . ?
O8 Eu01 O10 139.99(9) 2_656 . ?
O9 Eu01 O10 125.07(7) . . ?
C1 O1 Eu01 161.8(3) . 4_566 ?
O1 C1 O2 125.4(4) . . ?
O1 C1 C2 117.6(3) . . ?
O2 C1 C2 117.1(3) . . ?
C1 O2 Eu01 154.0(3) . 3_657 ?
C3 C2 C1 119.7(3) . . ?
C7 C2 C1 120.6(3) . . ?
C7 C2 C3 119.6(3) . . ?
C9 O3 C8 117.9(3) . . ?
C4 C3 C2 119.2(4) . . ?
C13 O4 C15 117.3(3) . . ?
C3 C4 C5 121.3(4) . . ?
C23 O5 Eu01 147.0(2) . 4_556 ?
C4 C5 C6 120.2(4) . . ?
C23 O6 Eu01 145.1(2) . 2_656 ?
C5 C6 C8 120.0(3) . . ?
C7 C6 C5 118.7(3) . . ?
C7 C6 C8 121.3(3) . . ?
C22 O7 Eu01 151.9(3) . . ?
C2 C7 C6 121.0(3) . . ?
C22 O8 Eu01 165.6(3) . 2_646 ?
O3 C8 C6 113.5(3) . . ?
O3 C9 C10 124.8(3) . . ?
O3 C9 C14 114.9(3) . . ?
C14 C9 C10 120.3(3) . . ?
C9 C10 C11 118.9(3) . . ?
C10 C11 C23 119.0(3) . . ?
C12 C11 C10 121.5(3) . . ?
C12 C11 C23 119.6(3) . . ?
C13 C12 C11 118.8(3) . . ?
O4 C13 C12 124.6(3) . . ?
O4 C13 C14 114.7(3) . . ?
C12 C13 C14 120.7(3) . . ?
C9 C14 C13 119.8(3) . . ?
O4 C15 C16 113.3(3) . . ?
C17 C16 C15 120.1(3) . . ?
C21 C16 C15 121.3(3) . . ?
C21 C16 C17 118.6(3) . . ?
C18 C17 C16 120.5(3) . . ?
C17 C18 C19 120.6(3) . . ?
C18 C19 C20 119.7(4) . . ?
C19 C20 C21 119.6(3) . . ?
C19 C20 C22 120.0(3) . . ?
C21 C20 C22 120.4(3) . . ?
C16 C21 C20 121.0(3) . . ?
O7 C22 C20 117.1(3) . . ?
O8 C22 O7 124.7(4) . . ?
O8 C22 C20 118.2(3) . . ?
O5 C23 O6 123.6(3) . . ?
O5 C23 C11 118.5(3) . . ?
O6 C23 C11 117.9(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1972131'
loop_
_audit_author_name
_audit_author_address
'Jiaomin Wang'
;Northwest University
China
;
_audit_update_record             
;
2020-11-02 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;
_audit_creation_date             2020-01-10
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H19 Dy O10, H O'
_chemical_formula_sum            'C23 H20 Dy O11'
_chemical_formula_weight         634.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.089(3)
_cell_length_b                   8.4482(14)
_cell_length_c                   16.397(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.373(5)
_cell_angle_gamma                90
_cell_volume                     2149.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.543
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'whiteish colourless'
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31613
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.375
_diffrn_reflns_theta_min         2.734
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3629
_reflns_number_total             3938
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         3938
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0219
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0161P)²+3.8921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0491
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O11(H11,H10A,H10B)
2.b Rotating group:
 O9(H9A,H9B)
2.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C16(H16A,H16B)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C12(H12), C14(H14), C18(H18),
 C19(H19), C20(H20), C22(H22)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy01 Dy 0.50284(2) 0.58977(2) 0.35111(2) 0.01406(6) Uani 1 1 d . . . . .
O1 O 0.59146(15) 1.1959(3) 0.68491(18) 0.0333(6) Uani 1 1 d . . . . .
O2 O 0.59293(16) 0.9929(4) 0.77107(17) 0.0380(7) Uani 1 1 d . . . . .
O3 O 0.92473(13) 0.6288(3) 0.73659(13) 0.0179(5) Uani 1 1 d . . . . .
O4 O 0.92874(13) 0.3587(3) 0.49006(14) 0.0199(5) Uani 1 1 d . . . . .
O5 O 0.60650(14) 0.4969(3) 0.59269(14) 0.0223(5) Uani 1 1 d . . . . .
O6 O 0.60949(14) 0.4800(3) 0.45818(14) 0.0219(5) Uani 1 1 d . . . . .
O7 O 0.59219(16) 0.0344(3) 0.27802(15) 0.0306(6) Uani 1 1 d . . . . .
O8 O 0.59357(15) -0.2030(3) 0.33668(18) 0.0358(7) Uani 1 1 d . . . . .
O9 O 0.49385(14) 0.2876(3) 0.35200(13) 0.0216(5) Uani 1 1 d . . . . .
H9A H 0.5441 0.2438 0.3484 0.032 Uiso 1 1 d GR . . . .
H9B H 0.4556 0.2514 0.3049 0.032 Uiso 1 1 d GR . . . .
O10 O 0.5208(2) 0.7619(3) 0.47572(16) 0.0408(7) Uani 1 1 d . . . . .
C1 C 0.6264(2) 1.0794(4) 0.7271(2) 0.0181(7) Uani 1 1 d . . . . .
C2 C 0.7169(2) 1.0398(4) 0.72389(19) 0.0168(7) Uani 1 1 d . . . . .
C3 C 0.7628(2) 1.1458(4) 0.6871(2) 0.0195(7) Uani 1 1 d . . . . .
H3 H 0.7371 1.2427 0.6640 0.023 Uiso 1 1 calc R . . . .
C4 C 0.8458(2) 1.1093(4) 0.6842(2) 0.0219(7) Uani 1 1 d . . . . .
H4 H 0.8772 1.1821 0.6596 0.026 Uiso 1 1 calc R . . . .
C5 C 0.8835(2) 0.9679(4) 0.7169(2) 0.0179(7) Uani 1 1 d . . . . .
H5 H 0.9403 0.9436 0.7139 0.021 Uiso 1 1 calc R . . . .
C6 C 0.83876(19) 0.8606(4) 0.75408(19) 0.0147(6) Uani 1 1 d . . . . .
C7 C 0.7555(2) 0.8982(4) 0.75804(19) 0.0158(6) Uani 1 1 d . . . . .
H7 H 0.7249 0.8268 0.7842 0.019 Uiso 1 1 calc R . . . .
C8 C 0.8812(2) 0.7076(4) 0.79121(19) 0.0169(7) Uani 1 1 d . . . . .
H8A H 0.9234 0.7305 0.8460 0.020 Uiso 1 1 calc R . . . .
H8B H 0.8368 0.6360 0.8024 0.020 Uiso 1 1 calc R . . . .
C9 C 0.87482(19) 0.5623(4) 0.66303(19) 0.0151(7) Uani 1 1 d . . . . .
C10 C 0.78506(19) 0.5582(3) 0.64066(19) 0.0142(6) Uani 1 1 d . . . . .
H10 H 0.7536 0.5984 0.6777 0.017 Uiso 1 1 calc R . . . .
C0AA C 0.74257(19) 0.4936(4) 0.56241(19) 0.0141(6) Uani 1 1 d . . . . .
C12 C 0.78743(19) 0.4306(3) 0.50835(19) 0.0144(6) Uani 1 1 d . . . . .
H12 H 0.7575 0.3906 0.4544 0.017 Uiso 1 1 calc R . . . .
C13 C 0.8770(2) 0.4273(4) 0.5346(2) 0.0161(7) Uani 1 1 d . . . . .
C14 C 0.92053(19) 0.4959(4) 0.6107(2) 0.0156(7) Uani 1 1 d . . . . .
H14 H 0.9818 0.4977 0.6270 0.019 Uiso 1 1 calc R . . . .
C15 C 0.6458(2) 0.4901(4) 0.5361(2) 0.0159(7) Uani 1 1 d . . . . .
C16 C 0.8868(2) 0.2809(4) 0.4120(2) 0.0191(7) Uani 1 1 d . . . . .
H16A H 0.9304 0.2548 0.3814 0.023 Uiso 1 1 calc R . . . .
H16B H 0.8447 0.3547 0.3763 0.023 Uiso 1 1 calc R . . . .
C17 C 0.8405(2) 0.1308(4) 0.4250(2) 0.0168(7) Uani 1 1 d . . . . .
C18 C 0.8803(2) 0.0211(4) 0.4863(2) 0.0225(7) Uani 1 1 d . . . . .
H18 H 0.9364 0.0423 0.5215 0.027 Uiso 1 1 calc R . . . .
C19 C 0.8390(2) -0.1187(4) 0.4965(2) 0.0253(8) Uani 1 1 d . . . . .
H19 H 0.8670 -0.1931 0.5382 0.030 Uiso 1 1 calc R . . . .
C20 C 0.7573(2) -0.1500(4) 0.4461(2) 0.0219(7) Uani 1 1 d . . . . .
H20 H 0.7293 -0.2462 0.4529 0.026 Uiso 1 1 calc R . . . .
C21 C 0.7156(2) -0.0405(4) 0.38503(19) 0.0160(7) Uani 1 1 d . . . . .
C22 C 0.7580(2) 0.0993(4) 0.3751(2) 0.0166(7) Uani 1 1 d . . . . .
H22 H 0.7301 0.1739 0.3335 0.020 Uiso 1 1 calc R . . . .
C23 C 0.6268(2) -0.0730(4) 0.3298(2) 0.0200(7) Uani 1 1 d . . . . .
O11 O 0.3885(2) 0.9566(5) 0.4904(3) 0.0751(12) Uani 1 1 d . . . . .
H11 H 0.3909 1.0345 0.4520 0.7(2) Uiso 1 1 d R . . . .
H10A H 0.5256 0.7296 0.5198 0.046(14) Uiso 1 1 d R . . . .
H10B H 0.4611 0.7970 0.4595 0.058(15) Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy01 O1 2.335(2) 3_676 ?
Dy01 O2 2.306(2) 4_575 ?
Dy01 O5 2.311(2) 3_666 ?
Dy01 O6 2.300(2) . ?
Dy01 O7 2.307(2) 2_655 ?
Dy01 O8 2.332(2) 1_565 ?
Dy01 O9 2.557(2) . ?
Dy01 O10 2.462(3) . ?
O1 Dy01 2.335(2) 3_676 ?
O1 C1 1.248(4) . ?
O2 Dy01 2.306(2) 4_576 ?
O2 C1 1.244(4) . ?
O3 C8 1.438(4) . ?
O3 C9 1.379(4) . ?
O4 C13 1.373(4) . ?
O4 C16 1.438(4) . ?
O5 Dy01 2.311(2) 3_666 ?
O5 C15 1.255(4) . ?
O6 C15 1.260(4) . ?
O7 Dy01 2.307(2) 2_645 ?
O7 C23 1.266(4) . ?
O8 Dy01 2.332(2) 1_545 ?
O8 C23 1.239(4) . ?
C1 C2 1.508(4) . ?
C2 C3 1.396(5) . ?
C2 C7 1.395(4) . ?
C3 C4 1.384(5) . ?
C4 C5 1.381(5) . ?
C5 C6 1.395(5) . ?
C6 C7 1.394(4) . ?
C6 C8 1.512(4) . ?
C9 C10 1.393(4) . ?
C9 C14 1.388(4) . ?
C10 C0AA 1.395(4) . ?
C0AA C12 1.389(4) . ?
C0AA C15 1.501(4) . ?
C12 C13 1.390(4) . ?
C13 C14 1.385(4) . ?
C16 C17 1.514(4) . ?
C17 C18 1.392(5) . ?
C17 C22 1.387(4) . ?
C18 C19 1.388(5) . ?
C19 C20 1.380(5) . ?
C20 C21 1.397(5) . ?
C21 C22 1.396(4) . ?
C21 C23 1.500(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy01 O9 137.86(8) 3_676 . ?
O1 Dy01 O10 71.17(10) 3_676 . ?
O2 Dy01 O1 123.71(10) 4_575 3_676 ?
O2 Dy01 O5 142.25(9) 4_575 3_666 ?
O2 Dy01 O7 77.28(9) 4_575 2_655 ?
O2 Dy01 O8 70.42(10) 4_575 1_565 ?
O2 Dy01 O9 75.28(9) 4_575 . ?
O2 Dy01 O10 134.27(10) 4_575 . ?
O5 Dy01 O1 80.46(9) 3_666 3_676 ?
O5 Dy01 O8 147.32(9) 3_666 1_565 ?
O5 Dy01 O9 68.36(8) 3_666 . ?
O5 Dy01 O10 77.90(9) 3_666 . ?
O6 Dy01 O1 143.99(9) . 3_676 ?
O6 Dy01 O2 81.84(9) . 4_575 ?
O6 Dy01 O5 93.48(8) . 3_666 ?
O6 Dy01 O7 142.90(9) . 2_655 ?
O6 Dy01 O8 91.14(9) . 1_565 ?
O6 Dy01 O9 67.97(8) . . ?
O6 Dy01 O10 72.85(9) . . ?
O7 Dy01 O1 72.37(9) 2_655 3_676 ?
O7 Dy01 O5 84.98(9) 2_655 3_666 ?
O7 Dy01 O8 109.85(10) 2_655 1_565 ?
O7 Dy01 O9 77.18(8) 2_655 . ?
O7 Dy01 O10 141.70(9) 2_655 . ?
O8 Dy01 O1 76.95(9) 1_565 3_676 ?
O8 Dy01 O9 142.02(8) 1_565 . ?
O8 Dy01 O10 72.64(10) 1_565 . ?
O10 Dy01 O9 125.42(8) . . ?
C1 O1 Dy01 156.7(2) . 3_676 ?
C1 O2 Dy01 160.2(2) . 4_576 ?
C9 O3 C8 117.8(2) . . ?
C13 O4 C16 117.3(2) . . ?
C15 O5 Dy01 150.1(2) . 3_666 ?
C15 O6 Dy01 143.0(2) . . ?
C23 O7 Dy01 145.8(2) . 2_645 ?
C23 O8 Dy01 166.2(2) . 1_545 ?
O1 C1 C2 116.9(3) . . ?
O2 C1 O1 125.7(3) . . ?
O2 C1 C2 117.4(3) . . ?
C3 C2 C1 119.9(3) . . ?
C7 C2 C1 120.5(3) . . ?
C7 C2 C3 119.5(3) . . ?
C4 C3 C2 119.9(3) . . ?
C5 C4 C3 120.5(3) . . ?
C4 C5 C6 120.5(3) . . ?
C5 C6 C8 120.1(3) . . ?
C7 C6 C5 119.0(3) . . ?
C7 C6 C8 120.9(3) . . ?
C6 C7 C2 120.5(3) . . ?
O3 C8 C6 112.8(3) . . ?
O3 C9 C10 124.3(3) . . ?
O3 C9 C14 115.1(3) . . ?
C14 C9 C10 120.6(3) . . ?
C9 C10 C0AA 118.2(3) . . ?
C10 C0AA C15 119.3(3) . . ?
C12 C0AA C10 121.7(3) . . ?
C12 C0AA C15 119.0(3) . . ?
C0AA C12 C13 118.8(3) . . ?
O4 C13 C12 124.7(3) . . ?
O4 C13 C14 115.0(3) . . ?
C14 C13 C12 120.4(3) . . ?
C13 C14 C9 120.1(3) . . ?
O5 C15 O6 124.3(3) . . ?
O5 C15 C0AA 118.3(3) . . ?
O6 C15 C0AA 117.3(3) . . ?
O4 C16 C17 113.0(3) . . ?
C18 C17 C16 120.6(3) . . ?
C22 C17 C16 120.5(3) . . ?
C22 C17 C18 118.9(3) . . ?
C19 C18 C17 120.7(3) . . ?
C20 C19 C18 120.1(3) . . ?
C19 C20 C21 120.2(3) . . ?
C20 C21 C23 120.7(3) . . ?
C22 C21 C20 119.1(3) . . ?
C22 C21 C23 120.1(3) . . ?
C17 C22 C21 121.0(3) . . ?
O7 C23 C21 116.9(3) . . ?
O8 C23 O7 124.9(3) . . ?
O8 C23 C21 118.1(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_a
_database_code_depnum_ccdc_archive 'CCDC 1972130'
loop_
_audit_author_name
_audit_author_address
'Jiaomin Wang'
;Northwest University
China
;
_audit_update_record             
;
2020-11-02 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;
_audit_creation_date             2020-01-10
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        Tb
_chemical_formula_moiety         'C23 H19 O10 Tb, H O'
_chemical_formula_sum            'C23 H20 O11 Tb'
_chemical_formula_weight         631.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.108(3)
_cell_length_b                   8.4565(17)
_cell_length_c                   16.414(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.370(6)
_cell_angle_gamma                90
_cell_volume                     2155.9(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    200
_cell_measurement_theta_max      55
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.346
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'whiteish colourless'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            65890
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         2.560
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3686
_reflns_number_total             3942
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         3942
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0169
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0144P)²+3.3087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0391
_refine_ls_wR_factor_ref         0.0400
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 C23(H9B)
2.b Free rotating group:
 O11(H11)
2.c Rotating group:
 O9(H9A), O10(H10A,H10B)
2.d Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C15(H15A,H15B)
2.e Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C12(H12), C14(H14), C17(H17),
 C19(H19), C20(H20), C21(H21)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.49698(2) 0.09007(2) 0.14888(2) 0.01278(4) Uani 1 1 d . . . . .
O1 O 0.40571(12) 1.2025(2) 0.66316(14) 0.0330(5) Uani 1 1 d . . . . .
O2 O 0.40707(12) 0.9648(2) 0.72111(12) 0.0288(5) Uani 1 1 d . . . . .
O3 O 0.07092(11) 0.6412(2) 0.50961(11) 0.0187(4) Uani 1 1 d . . . . .
O4 O 0.07514(10) 0.3711(2) 0.26366(11) 0.0174(4) Uani 1 1 d . . . . .
O5 O 0.39006(11) 0.5220(2) 0.54167(11) 0.0202(4) Uani 1 1 d . . . . .
O6 O 0.39297(11) 0.5030(2) 0.40725(11) 0.0206(4) Uani 1 1 d . . . . .
O7 O 0.40828(12) -0.1946(2) 0.31584(13) 0.0308(5) Uani 1 1 d . . . . .
O8 O 0.40658(13) 0.0076(3) 0.22951(13) 0.0365(5) Uani 1 1 d . . . . .
O9 O 0.47793(17) 0.2619(2) 0.02326(12) 0.0372(6) Uani 1 1 d . . . . .
H9A H 0.4719 0.2036 -0.0236 0.056 Uiso 1 1 d GR . . . .
O10 O 0.50666(11) -0.2129(2) 0.14855(10) 0.0207(4) Uani 1 1 d . . . . .
H10A H 0.4566 -0.2556 0.1511 0.031 Uiso 1 1 d GR . . . .
H10B H 0.5439 -0.2480 0.1957 0.031 Uiso 1 1 d GR . . . .
O11 O 0.61132(19) 0.4544(4) 0.00802(19) 0.0631(8) Uani 1 1 d . . . . .
H11 H 0.6099 0.5274 0.0450 0.095 Uiso 1 1 d G . . . .
C1 C 0.37312(16) -0.0795(3) 0.27344(16) 0.0174(5) Uani 1 1 d . . . . .
C2 C 0.28270(16) -0.0395(3) 0.27635(15) 0.0152(5) Uani 1 1 d . . . . .
C3 C 0.23696(17) -0.1455(3) 0.31285(15) 0.0187(5) Uani 1 1 d . . . . .
H3 H 0.2628 -0.2423 0.3360 0.022 Uiso 1 1 calc R . . . .
C4 C 0.15355(17) -0.1096(3) 0.31537(16) 0.0207(6) Uani 1 1 d . . . . .
H4 H 0.1220 -0.1827 0.3394 0.025 Uiso 1 1 calc R . . . .
C5 C 0.11606(16) 0.0326(3) 0.28292(15) 0.0174(5) Uani 1 1 d . . . . .
H5 H 0.0594 0.0572 0.2859 0.021 Uiso 1 1 calc R . . . .
C6 C 0.16101(15) 0.1397(3) 0.24587(14) 0.0142(5) Uani 1 1 d . . . . .
C7 C 0.24412(16) 0.1021(3) 0.24214(15) 0.0141(5) Uani 1 1 d . . . . .
H7 H 0.2748 0.1734 0.2161 0.017 Uiso 1 1 calc R . . . .
C8 C 0.11880(16) 0.2925(3) 0.20916(15) 0.0160(5) Uani 1 1 d . . . . .
H8A H 0.1633 0.3642 0.1983 0.019 Uiso 1 1 calc R . . . .
H8B H 0.0769 0.2701 0.1543 0.019 Uiso 1 1 calc R . . . .
C9 C 0.12484(15) 0.4379(3) 0.33675(15) 0.0134(5) Uani 1 1 d . . . . .
C10 C 0.21473(15) 0.4419(3) 0.35955(15) 0.0135(5) Uani 1 1 d . . . . .
H10 H 0.2463 0.4015 0.3228 0.016 Uiso 1 1 calc R . . . .
C11 C 0.25688(15) 0.5065(3) 0.43739(15) 0.0130(5) Uani 1 1 d . . . . .
C12 C 0.21221(15) 0.5697(3) 0.49141(15) 0.0140(5) Uani 1 1 d . . . . .
H12 H 0.2421 0.6100 0.5452 0.017 Uiso 1 1 calc R . . . .
C13 C 0.12246(16) 0.5728(3) 0.46504(16) 0.0149(5) Uani 1 1 d . . . . .
C14 C 0.07911(16) 0.5043(3) 0.38903(15) 0.0148(5) Uani 1 1 d . . . . .
H14 H 0.0180 0.5028 0.3726 0.018 Uiso 1 1 calc R . . . .
C15 C 0.11275(16) 0.7193(3) 0.58765(15) 0.0179(5) Uani 1 1 d . . . . .
H15A H 0.1547 0.6456 0.6235 0.022 Uiso 1 1 calc R . . . .
H15B H 0.0691 0.7455 0.6181 0.022 Uiso 1 1 calc R . . . .
C16 C 0.15904(16) 0.8687(3) 0.57497(15) 0.0154(5) Uani 1 1 d . . . . .
C17 C 0.24136(16) 0.9006(3) 0.62488(15) 0.0150(5) Uani 1 1 d . . . . .
H17 H 0.2694 0.8263 0.6665 0.018 Uiso 1 1 calc R . . . .
C18 C 0.28338(16) 1.0401(3) 0.61465(15) 0.0158(5) Uani 1 1 d . . . . .
C19 C 0.24228(17) 1.1499(3) 0.55413(16) 0.0208(6) Uani 1 1 d . . . . .
H19 H 0.2702 1.2461 0.5475 0.025 Uiso 1 1 calc R . . . .
C20 C 0.16049(18) 1.1180(3) 0.50365(17) 0.0244(6) Uani 1 1 d . . . . .
H20 H 0.1327 1.1924 0.4619 0.029 Uiso 1 1 calc R . . . .
C21 C 0.11885(17) 0.9789(3) 0.51333(16) 0.0200(5) Uani 1 1 d . . . . .
H21 H 0.0629 0.9581 0.4781 0.024 Uiso 1 1 calc R . . . .
C22 C 0.37256(16) 1.0722(3) 0.66961(16) 0.0185(5) Uani 1 1 d . . . . .
C23 C 0.35373(16) 0.5107(3) 0.46382(15) 0.0154(5) Uani 1 1 d . . . . .
H9B H 0.5323 0.2855 0.0361 0.044(11) Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.3399(19) 4_575 ?
Tb1 O2 2.3259(18) 3_666 ?
Tb1 O5 2.3142(17) 4_565 ?
Tb1 O6 2.3239(17) 2_645 ?
Tb1 O7 2.3476(19) 2_655 ?
Tb1 O8 2.3195(18) . ?
Tb1 O9 2.4741(19) . ?
Tb1 O10 2.5673(19) . ?
O1 Tb1 2.3399(19) 4_576 ?
O1 C22 1.241(3) . ?
O2 Tb1 2.3259(18) 3_666 ?
O2 C22 1.265(3) . ?
O3 C13 1.371(3) . ?
O3 C15 1.440(3) . ?
O4 C8 1.439(3) . ?
O4 C9 1.375(3) . ?
O5 Tb1 2.3142(17) 4_566 ?
O5 C23 1.260(3) . ?
O6 Tb1 2.3239(17) 2_655 ?
O6 C23 1.256(3) . ?
O7 Tb1 2.3476(19) 2_645 ?
O7 C1 1.243(3) . ?
O8 C1 1.248(3) . ?
C1 C2 1.508(3) . ?
C2 C3 1.393(4) . ?
C2 C7 1.397(3) . ?
C3 C4 1.389(4) . ?
C4 C5 1.386(4) . ?
C5 C6 1.396(4) . ?
C6 C7 1.393(3) . ?
C6 C8 1.510(3) . ?
C9 C10 1.397(3) . ?
C9 C14 1.389(3) . ?
C10 C11 1.390(3) . ?
C11 C12 1.388(3) . ?
C11 C23 1.505(3) . ?
C12 C13 1.395(3) . ?
C13 C14 1.385(3) . ?
C15 C16 1.510(3) . ?
C16 C17 1.388(3) . ?
C16 C21 1.402(4) . ?
C17 C18 1.392(3) . ?
C18 C19 1.392(4) . ?
C18 C22 1.505(3) . ?
C19 C20 1.384(4) . ?
C20 C21 1.384(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O7 77.20(7) 4_575 2_655 ?
O1 Tb1 O9 72.60(8) 4_575 . ?
O1 Tb1 O10 142.05(6) 4_575 . ?
O2 Tb1 O1 109.87(8) 3_666 4_575 ?
O2 Tb1 O7 72.42(7) 3_666 2_655 ?
O2 Tb1 O9 141.93(8) 3_666 . ?
O2 Tb1 O10 77.11(6) 3_666 . ?
O5 Tb1 O1 91.29(7) 4_565 4_575 ?
O5 Tb1 O2 142.71(7) 4_565 3_666 ?
O5 Tb1 O6 93.49(6) 4_565 2_645 ?
O5 Tb1 O7 144.04(7) 4_565 2_655 ?
O5 Tb1 O8 81.80(7) 4_565 . ?
O5 Tb1 O9 72.78(7) 4_565 . ?
O5 Tb1 O10 67.84(6) 4_565 . ?
O6 Tb1 O1 147.44(7) 2_645 4_575 ?
O6 Tb1 O2 84.80(7) 2_645 3_666 ?
O6 Tb1 O7 80.17(7) 2_645 2_655 ?
O6 Tb1 O9 78.15(7) 2_645 . ?
O6 Tb1 O10 68.27(6) 2_645 . ?
O7 Tb1 O9 71.28(8) 2_655 . ?
O7 Tb1 O10 137.63(6) 2_655 . ?
O8 Tb1 O1 70.26(8) . 4_575 ?
O8 Tb1 O2 77.38(7) . 3_666 ?
O8 Tb1 O6 142.30(7) . 2_645 ?
O8 Tb1 O7 123.91(8) . 2_655 ?
O8 Tb1 O9 133.97(8) . . ?
O8 Tb1 O10 75.44(7) . . ?
O9 Tb1 O10 125.34(6) . . ?
C22 O1 Tb1 165.92(18) . 4_576 ?
C22 O2 Tb1 145.48(18) . 3_666 ?
C13 O3 C15 117.47(19) . . ?
C9 O4 C8 117.70(18) . . ?
C23 O5 Tb1 142.36(16) . 4_566 ?
C23 O6 Tb1 149.66(17) . 2_655 ?
C1 O7 Tb1 156.33(18) . 2_645 ?
C1 O8 Tb1 159.96(19) . . ?
O7 C1 O8 125.7(2) . . ?
O7 C1 C2 117.3(2) . . ?
O8 C1 C2 117.0(2) . . ?
C3 C2 C1 119.7(2) . . ?
C3 C2 C7 119.7(2) . . ?
C7 C2 C1 120.7(2) . . ?
C4 C3 C2 119.9(2) . . ?
C5 C4 C3 120.3(2) . . ?
C4 C5 C6 120.4(2) . . ?
C5 C6 C8 119.9(2) . . ?
C7 C6 C5 119.1(2) . . ?
C7 C6 C8 120.9(2) . . ?
C6 C7 C2 120.6(2) . . ?
O4 C8 C6 112.95(19) . . ?
O4 C9 C10 124.5(2) . . ?
O4 C9 C14 115.1(2) . . ?
C14 C9 C10 120.4(2) . . ?
C11 C10 C9 118.4(2) . . ?
C10 C11 C23 119.4(2) . . ?
C12 C11 C10 121.9(2) . . ?
C12 C11 C23 118.7(2) . . ?
C11 C12 C13 118.6(2) . . ?
O3 C13 C12 124.5(2) . . ?
O3 C13 C14 115.1(2) . . ?
C14 C13 C12 120.4(2) . . ?
C13 C14 C9 120.2(2) . . ?
O3 C15 C16 113.1(2) . . ?
C17 C16 C15 120.7(2) . . ?
C17 C16 C21 118.9(2) . . ?
C21 C16 C15 120.4(2) . . ?
C16 C17 C18 120.8(2) . . ?
C17 C18 C22 119.9(2) . . ?
C19 C18 C17 119.8(2) . . ?
C19 C18 C22 120.4(2) . . ?
C20 C19 C18 119.6(2) . . ?
C21 C20 C19 120.7(2) . . ?
C20 C21 C16 120.2(2) . . ?
O1 C22 O2 124.9(2) . . ?
O1 C22 C18 118.2(2) . . ?
O2 C22 C18 116.9(2) . . ?
O5 C23 C11 117.5(2) . . ?
O6 C23 O5 124.4(2) . . ?
O6 C23 C11 118.2(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
